Compound Detail

CHEMBL217134

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COc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL217134
Phase	Preclinical
Structure Type	MOL
InChI Key	RWHWKWUPFYVXEK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

4.27

ALogP

HBA

HBD

89.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.7	7.7	20.0	1
MOLT-4 CHEMBL614177	IC50	7.7	7.7	20.0	1
L1210 CHEMBL386	IC50	7.4	7.4	40.0	1
FM3A CHEMBL614297	IC50	7.14	7.14	72.0	1
Tubulin CHEMBL2095182	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	20.0	nM	7.7	Antiproliferative activity against human Molt4/C8 cells	17034150
CCRF-CEM	IC50	=	20.0	nM	7.7	Antiproliferative activity against human CEM cells	17034150
L1210	IC50	=	40.0	nM	7.4	Antiproliferative activity against mouse L1210 cells	17034150
FM3A	IC50	=	72.0	nM	7.14	Antiproliferative activity against mouse FM3A cells	17034150
Tubulin	IC50	=	1100.0	nM	5.96	Inhibition of tubulin polymerization	17034150

PubMed	DOI	Target Context	# Activities
17034150	10.1021/jm060804a	Tubulin	2
17034150	10.1021/jm060804a	L1210	1
17034150	10.1021/jm060804a	FM3A	1
17034150	10.1021/jm060804a	MOLT-4	1
17034150	10.1021/jm060804a	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine